1-(3,4-difluorophenyl)cyclopropan-1-amine hydrochloride

• ChemBase ID: 55112
• Molecular Formular: C9H10ClF2N
• Molecular Mass: 205.6322064
• Monoisotopic Mass: 205.04698345
• SMILES: C1C(C1)(c1ccc(c(c1)F)F)N.Cl
• Canonical SMILES: Fc1ccc(cc1F)C1(N)CC1.Cl
• InChI: InChI=1S/C9H9F2N.ClH/c10-7-2-1-6(5-8(7)11)9(12)3-4-9;/h1-2,5H,3-4,12H2;1H
• InChIKey: BKORYOMJPYTNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3,4-difluorophenyl)cyclopropan-1-amine hydrochloride
• Synonyms: [1-(3,4-Difluorophenyl)cyclopropyl]amine hydrochloride

Database IDs

• MDL Number: MFCD11052338
• PubChem SID: 162059875
• PubChem CID: 53429566

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2008212
• LogD (pH = 7.4): -0.16790748
• Log P: 1.7737514
• Molar Refractivity: 42.065 cm^3
• Polarizability: 16.008736 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false